methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate

C26H24N2O4S — CID 46601591

IUPACmethyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C26H24N2O4S/c1-32-26(31)20-12-10-18(11-13-20)16-27-25(30)21-7-3-5-9-23(21)33-17-24(29)28-15-14-19-6-2-4-8-22(19)28/h2-13H,14-17H2,1H3,(H,27,30)
InChIKeyMIPWQMBJHBERFB-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.08
Rot. Bonds7

About methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate

methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate (PubChem CID 46601591) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate
PubChem CID46601591
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Namemethyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C26H24N2O4S/c1-32-26(31)20-12-10-18(11-13-20)16-27-25(30)21-7-3-5-9-23(21)33-17-24(29)28-15-14-19-6-2-4-8-22(19)28/h2-13H,14-17H2,1H3,(H,27,30)
InChIKeyMIPWQMBJHBERFB-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(naphthalen-1-ylmethyl)benzamide
CID 112816205
N-(2-aminoethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119383530
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)ethyl]benzamide
CID 146122881
N-(3-aminobutyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119496904
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 55337391
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 112762206
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119506702
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55535580
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylbutan-2-yl)benzamide
CID 78780144
N-(3-aminopropyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119406624
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 46541502

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate (CID 46601591) is methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate?
The InChIKey is MIPWQMBJHBERFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-32-26(31)20-12-10-18(11-13-20)16-27-25(30)21-7-3-5-9-23(21)33-17-24(29)28-15-14-19-6-2-4-8-22(19)28/h2-13H,14-17H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate has a molecular weight of 460.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate is sourced from PubChem (CID 46601591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).